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用ａｂ ｉｎｉｔｉｏ 方法对ＣＸ、ＣＸ－和ＣＸ＋（Ｘ＝Ｆ，Ｃｌ）的解离及相应的原子或离子结构进行了量子化学计算。结果表明，对于Ｆ、Ｃｌ和Ｃ，第一电离势的顺序是Ｆ＞Ｃｌ＞Ｃ，第一电子亲和势的顺序是Ｃｌ＞Ｆ＞Ｃ，与文献报道相一致，绝热电子亲合势的计算表明，无论使用ａｂ ｉｎｉｔｉｏ 方法、ＬＤＡ方法还是ＬＤＡ／ＮＬ方法，结果证实阴离子要比其相应的中性分子稳定。ａｈ ｉｎｉｔｉｏ方法计算得到的各解离通道的解离能比文献值高大约 １．０～１．５ｅＶ。 ＣＸ、ＣＸ－和 ＣＸ＋解离的难易程度可以用 Ｆ、 Ｃｌ和 Ｃ的第一电离势和第一电子亲和势来说明。
Quantum chemistry calculations of the dissociation of the CX, CX- and CX + (X = F, Cl) and the corresponding atomic or ionic structure were performed using the ab initio method. The results show that for F, Cl and C, the order of the first ionization potential is F> Cl> C, the order of the first electron affinities is Cl> F> C, which is consistent with that reported in the literature. The adiabatic electron affinity Calculations show that whether ab initio, LDA or LDA / NL is used, the results demonstrate that the anions are more stable than their neutral counterparts. The dissociation energy of each dissociation channel calculated by the ah initio method is about 1.0 ~ 1.5 eV higher than the literature value. The easiness of dissociation of CX, CX- and CX + can be explained by the first ionization potential of F, Cl and C and the first electron affinity.